AMBER Archive (2003)

Subject: AMBER: Ibelly and Ewald error message when ewald should be off

From: Ben Cossins (bcc_at_soton.ac.uk)
Date: Tue Dec 16 2003 - 17:01:52 CST


Dear Amber users,
   I am running ibelly MD with 1546 atoms free to movein the middle of my
system which is solvated with a Solvent cap. I have no boundry conditions
ntb=0. However in my output I get a warning telling me about using Ewald
with Belly:

Warning: Although EWALD will work with belly
(for equilibration), it is not strictly correct!

Why do I get this message as I thought Ewald would be turned off with ntb=0?
Will this problem make a difference to my potential energy levels etc.

Also In this type of MD will the non-bondedlist get up dated every step?

Thanks very much

Regards

Ben

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